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Bencyclane Fumerate

CAT: 0572-TRC-B132300-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B132300-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14286-84-1
Synonyms
Bencyclane Fumerate
Hazard Statement
No Data Available
Smiles
CN(C)CCCOC1(Cc2ccccc2)CCCCCC1.OC(=O)\C=C\C(=O)O
Molecular Formula
C19 H31 N O . C4 H4 O4
Molecular Weight
405.528
InChI
InChI=1S/C19H31NO.C4H4O4/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18;5-3(6)1-2-4(7)8/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Additionnal Information
IUPAC name: 3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
Shipping Conditions
Room Temperature

Chemical Information

1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)cycloheptyl)oxy)-, (2E)-2-butenedioate (1:1)

Bencyclane fumarate is a member of benzenes.

CAS Number14286-84-1
PubChem CID5282403
IUPAC Name3-(1-benzylcycloheptyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
Molecular FormulaC23H35NO5
Molecular Weight405.5
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity382
SMILES
CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C19H31NO.C4H4O4/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18;5-3(6)1-2-4(7)8/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
LSTKNZAMFRGXCG-WLHGVMLRSA-N
Chemical Structure
2D Structure
2D structure of 1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)cycloheptyl)oxy)-, (2E)-2-butenedioate (1:1)
CAS: 14286-84-1
CID: 5282403
Formula: C23H35NO5
MW: 405.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass405.25152322
Monoisotopic Mass405.25152322
Topological Polar Surface Area87.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity382
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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